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Entry
CA01069                                                            

Classification
Carotenoid Name

IUPAC name 9-Apo-7,8-dihydro-3-hydroxy-beta-caroten-9-one
Formula
C13H22O2
Molecular Weight 
210.306 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
  • An allelochemical (Ref.469).
  • Number of
    conjugated double bonds 
    0
    Number of
    conjugated multiple bonds 
    0
    Isomers 
  • Constitutional isomer: CA01071, CA01115, CA00862, CA01175
  • InChI
    InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h11,15H,5-8H2,1-4H3/t11-/m1/s1
    InChIKey
    KFZDTDKRRFEMEK-LLVKDONJSA-N
    Canonical SMILES
    O[C@@H]1CC(=C(C(C1)(C)C)CCC(=O)C)C
    XLogP
    1.277
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    0
    Complexity of molecule
    0.162
    Number of heavy atoms
    15
    TPSA
    (Topological Polar Surface Area) 
    37.300 Å2
    Source organisms
    Tectona grandis (Ref.469) - Land plant: Teak
    References
  • Ref.469 : Francisco A. Macíasa, Rodney Lacreta, Rosa M. Varelaa, Clara Nogueirasb, Jose M.G. Molinillo, Phytochemistry, Volume 69, Issue 15, November 2008, Pages 2708–2715, "Bioactive apocarotenoids from Tectona grandis".
  • CAS

    Links to other DB

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